1-ethenyl-2,3,4,5,6-pentafluorobenzene

• ChemBase ID: 6766
• Molecular Formular: C8H3F5
• Molecular Mass: 194.101436
• Monoisotopic Mass: 194.0154912
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)C=C
• Canonical SMILES: C=Cc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H3F5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H,1H2
• InChIKey: LVJZCPNIJXVIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-2,3,4,5,6-pentafluorobenzene
• IUPAC Traditional name: 1-ethenyl-2,3,4,5,6-pentafluorobenzene
• Synonyms: 2,3,4,5,6-Pentafluorostyrene; 2,3,4,5,6-Pentafluorostyrene; 1-Ethenyl-2,3,4,5,6-pentafluorobenzene; 1,2,3,4,5-Pentafluoro-6-vinylbenzene; 2,3,4,5,6-Pentafluorostyrene 99%; 2,3,4,5,6-五氟苯乙烯

Database IDs

• CAS Number: 653-34-9
• EC Number: 211-500-5
• MDL Number: MFCD00000300
• Beilstein Number: 1874390
• PubChem SID: 24851808; 160970073; 24887054
• PubChem CID: 69556

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4234576
• LogD (pH = 7.4): 3.4234576
• Log P: 3.4234576
• Molar Refractivity: 36.8263 cm^3
• Polarizability: 12.838059 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139-140°C; 139-140°C; 62-63 °C/50 mmHg(lit.)
• Flash Point: 34 °C; 34°C; 34°C(93°F); 93.2 °F
• Density: 1.406; 1.406 g/mL at 25 °C(lit.); 1.432
• Refractive Index: 1.446; 1.4460; 1.455; n20/D 1.446; n20/D 1.446(lit.)

Safety Information

• Storage Warning: Flammable/Light Sensitive/Store under Argon/Store at -20°C; KEEP COLD, FLAMMABLE
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• TSCA Listed: false; 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (GC); 98%, stab. with 250ppm 4-tert-butylcatechol; 99%
• Grade: purum
• Impurities: ≤0.1% water
• Contains: 0.1% p-tert-butylcatechol as inhibitor
• Shipped in: wet ice
• Linear Formula: C6F5CH=CH2

DETAILS

Sigma Aldrich - 196916

Packaging
25 g in glass bottle